5-(2-chloro-3-methoxyphenylamino)-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide

ID: ALA1915645

Chembl Id: CHEMBL1915645

PubChem CID: 57393892

Max Phase: Preclinical

Molecular Formula: C21H17ClN4O2

Molecular Weight: 392.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cccc2c1nc(Nc1cccc(OC)c1Cl)c1ccncc12

Standard InChI:  InChI=1S/C21H17ClN4O2/c1-23-21(27)14-6-3-5-12-15-11-24-10-9-13(15)20(26-19(12)14)25-16-7-4-8-17(28-2)18(16)22/h3-11H,1-2H3,(H,23,27)(H,25,26)

Standard InChI Key:  IUFOLPOPTPIBRL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1915645

   5-(2-chloro-3-methoxyanilino)-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 392.85

Molecular Weight (Monoisotopic): 392.1040

AlogP: 4.55

#Rotatable Bonds: 4

Polar Surface Area: 76.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.88

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.03

References

1. Pierre F, Stefan E, Nédellec AS, Chevrel MC, Regan CF, Siddiqui-Jain A, Macalino D, Streiner N, Drygin D, Haddach M, O'Brien SE, Anderes K, Ryckman DM..  (2011)  7-(4H-1,2,4-Triazol-3-yl)benzo[c][2,6]naphthyridines: a novel class of Pim kinase inhibitors with potent cell antiproliferative activity.,  21  (22): [PMID:21982499] [10.1016/j.bmcl.2011.09.059]

Source

Source(1):

• Scientific Literature